GENERAL INFO

Title: 000150057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1052.13313422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7197 -1.2349 -0.0345 1.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1096 -100.9194 -119.8192 2.5380 0.0665 0.4346

JOB |

Energies

Energy Value Units
SCF Done: -1052.13312724 Eh
Zero-point correction 0.231462 Eh
Thermal correction to Energy 0.245469 Eh
Thermal correction to Enthalpy 0.246413 Eh
Thermal correction to Gibbs Free Energy 0.189980 Eh
Sum of electronic and zero-point Energies -1051.901665 Eh
Sum of electronic and thermal Energies -1051.887658 Eh
Sum of electronic and thermal Enthalpies -1051.886714 Eh
Sum of electronic and thermal Free Energies -1051.943148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6986 -1.2474 0.0057 1.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4043 -100.4488 -119.8291 -2.6591 0.0230 0.0040

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